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Micellization behavior of coarse grained surfactant models
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Image of FIG. 1.
FIG. 1.

Aggregate size distribution for the model at and . The dashed vertical line marks the cutoff size between “free” and “aggregated” surfactants.

Image of FIG. 2.
FIG. 2.

Number of free surfactants vs simulation time for the system of Fig. 1. Dashed line indicates where equilibrium was taken to occur.

Image of FIG. 3.
FIG. 3.

Critical number density vs inverse reduced temperature, from our simulations (open circles) and Pool and Bolhuis (Ref. 32) (filled triangle). The linear relationship of Eq. (6) is shown as the dashed line.

Image of FIG. 4.
FIG. 4.

cmc vs for DPC at constant density of . Open squares are the original MARTINI model, filled circles are MARTINI v. 2.0, and dashed lines are fits to the simulation results from Eq. (6). Experimental values (Refs. 58 and 61) are shown with crosses (Ref. 56) and pluses (Ref. 57).

Image of FIG. 5.
FIG. 5.

Normalized aggregate size distributions for DPC; offset for viewing purposes from bottom to top: 370, 400, 425, and 450 K.

Image of FIG. 6.
FIG. 6.

cmc vs for at constant density. Filled circles are obtained using atom type for the headgroup and open circles using atom type . Experimental data are indicated by crosses (Ref. 62) and x (Ref. 64).

Image of FIG. 7.
FIG. 7.

cmc vs for at constant pressure. The Shinoda model is the open squares and the interpolated experimental values are plus signs (Ref. 65).

Image of FIG. 8.
FIG. 8.

Convergence of the number of free surfactant in simulations for at .

Image of FIG. 9.
FIG. 9.

Trajectory of two aggregates at . (1) Initially, they are exchanging monomers with the bulk solution. (2) At approximately 230 ns, they merge together to form a single aggregate. (3) At approximately 240 ns, the single aggregate breaks apart into two new aggregates that then continue to exchange monomer with the solution.

Image of FIG. 10.
FIG. 10.

Error (defined in text) vs length of simulation in real time for . is the dashed line, is the dot-dash line, and is the solid line.


Generic image for table
Table I.

Cutoff radii for the model.

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Table II.

Values of (kJ/mol) for the original MARTINI model (Ref. 34).

Generic image for table
Table III.

Values of (kJ/mol) for the MARTINI 2.0 model (Ref. 35). “” indicates an interaction where instead of 0.47 nm, the value for all other interactions.

Generic image for table
Table IV.

Replica exchange cmc error analysis.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Micellization behavior of coarse grained surfactant models